potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide

C9H9BClF3KNO — CID 91759454

IUPACpotassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide
SMILESO=C(CC[B-](F)(F)F)Nc1cccc(Cl)c1.[K+]
InChIInChI=1S/C9H9BClF3NO.K/c11-7-2-1-3-8(6-7)15-9(16)4-5-10(12,13)14;/h1-3,6H,4-5H2,(H,15,16);/q-1;+1
InChIKeyZHYGGFLESBOHIW-UHFFFAOYSA-N
MW289.53 g/mol
LogP0.52
Rot. Bonds4

About potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide

potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide (PubChem CID 91759454) has the molecular formula C9H9BClF3KNO and a molecular weight of 289.53 g/mol. Its IUPAC name is potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide
PubChem CID91759454
Molecular FormulaC9H9BClF3KNO
Molecular Weight289.53 g/mol
Exact Mass289.01
IUPAC Namepotassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide
SMILESO=C(CC[B-](F)(F)F)Nc1cccc(Cl)c1.[K+]
InChIInChI=1S/C9H9BClF3NO.K/c11-7-2-1-3-8(6-7)15-9(16)4-5-10(12,13)14;/h1-3,6H,4-5H2,(H,15,16);/q-1;+1
InChIKeyZHYGGFLESBOHIW-UHFFFAOYSA-N
XLogP0.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.53
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 1011389
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CID 109033817
N-(3-chlorophenyl)-3-(prop-2-enylamino)propanamide
CID 109012094
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
N-(3-chlorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4745825
N-(3-chlorophenyl)-3-(3-chlorophenyl)sulfonylpropanamide
CID 110420604
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
3-(2-aminophenyl)sulfanyl-N-(3-chlorophenyl)propanamide
CID 43249034
2-(3-chloroanilino)-N-(3,5-dichlorophenyl)acetamide
CID 54809235

Frequently Asked Questions

What is the IUPAC name of potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide?
The IUPAC name of potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide (CID 91759454) is potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide.
What is the SMILES notation for potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide?
The canonical SMILES for potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide is O=C(CC[B-](F)(F)F)Nc1cccc(Cl)c1.[K+].
What is the InChIKey of potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide?
The InChIKey is ZHYGGFLESBOHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BClF3NO.K/c11-7-2-1-3-8(6-7)15-9(16)4-5-10(12,13)14;/h1-3,6H,4-5H2,(H,15,16);/q-1;+1.
What are the key properties of potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide?
potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide has a molecular weight of 289.53 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [3-(3-chloroanilino)-3-oxopropyl]-trifluoroboranuide is sourced from PubChem (CID 91759454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).